(8S,11S,14S,17S,25E,29S,32S,43S,46S)-46-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14-(naphthalen-2-ylmethyl)-12,15,33,44-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,45-nonazaoctacyclo[46.2.2.219,22.14,7.18,11.129,32.034,43.036,41]heptapentaconta-1(51),4(57),5,19,21,25,36,38,40,48(52),49,54-dodecaene-17-carboxylic acid

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (8S,11S,14S,17S,25E,29S,32S,43S,46S)-46-(cyclopropylsulfonylcarbamoyl)-10,31-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14-(naphthalen-2-ylmethyl)-12,15,33,44-tetraoxo-2,23,28-trioxa-5,6,7,10,13,16,31,34,45-nonazaoctacyclo[46.2.2.219,22.14,7.18,11.129,32.034,43.036,41]heptapentaconta-1(51),4(57),5,19,21,25,36,38,40,48(52),49,54-dodecaene-17-carboxylic acid
• 化学式: C₈₁H₁₀₂N₁₄O₁₆S
• 分子量: 1559.8
• InChiKey: VVVRAJXVSWJGBT-AIPAOUGFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  112
• 可旋转键数：
  16
• 环数：
  14.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  398
• 氢给体数：
  9
• 氢受体数：
  20

文献信息

• MACROCYCLIC COMPOUNDS FOR INHIBITION OF INHIBITORS OF APOPTOSIS
  申请人：Ensemble Therapeutics Corp.

  公开号：US20140135270A1

  公开（公告）日：2014-05-15

  There are disclosed compounds that modulate the activity of inhibitors of apoptosis (IAPs), pharmaceutical compositions containing said compounds and methods of treating proliferative disorders and disorders of dysregulated apoptosis, such as cancer, utilizing the compounds of the invention.

  这里公开了调节凋亡抑制剂（IAPs）活性的化合物，包含所述化合物的药物组合物以及使用本发明的化合物治疗增殖性疾病和凋亡失调疾病的方法，例如癌症。